Author: bugman
Date: Wed Mar 11 17:54:22 2009
New Revision: 8969
URL: http://svn.gna.org/viewcvs/relax?rev=8969&view=rev
Log:
Added the new chi-squared tag.
This new tag is described in the document attached to the post
https://mail.gna.org/public/relax-devel/2009-03/msg00019.html (Message-id:
<49B7463E.7080109@xxxxxxxxxxxxx>).
Modified:
branches/bmrb/bmrblib/thermodynamics/order_parameters.py
branches/bmrb/bmrblib/thermodynamics/order_parameters_v3_1.py
Modified: branches/bmrb/bmrblib/thermodynamics/order_parameters.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/bmrblib/thermodynamics/order_parameters.py?rev=8969&r1=8968&r2=8969&view=diff
==============================================================================
--- branches/bmrb/bmrblib/thermodynamics/order_parameters.py (original)
+++ branches/bmrb/bmrblib/thermodynamics/order_parameters.py Wed Mar 11
17:54:22 2009
@@ -50,7 +50,7 @@
self.add_tag_categories()
- def add(self, res_nums=None, res_names=None, atom_names=None, s2=None,
s2_err=None, s2f=None, s2f_err=None, s2s=None, s2s_err=None, te=None,
te_err=None, tf=None, tf_err=None, ts=None, ts_err=None, rex=None,
rex_err=None, rex_frq=None):
+ def add(self, res_nums=None, res_names=None, atom_names=None, s2=None,
s2_err=None, s2f=None, s2f_err=None, s2s=None, s2s_err=None, te=None,
te_err=None, tf=None, tf_err=None, ts=None, ts_err=None, rex=None,
rex_err=None, rex_frq=None, chi2=None):
"""Add relaxation data to the data nodes.
Note that units of 1/s are actually rad/s in NMR. This is the
hidden radian unit, which if
@@ -97,6 +97,8 @@
@keyword rex_frq: The 1H spectrometer frequency in Hz that the
Rex values are reported
in.
@type rex_frq: float
+ @keyword chi2: The optimised chi-squared value.
+ @type chi2: float
"""
# Set up the version specific variables.
@@ -106,9 +108,6 @@
no_missing(res_nums, 'residue numbers of the model-free data')
no_missing(res_names, 'residue names of the model-free data')
no_missing(atom_names, 'atom names of the model-free data')
-
- # Object names.
- names = ['res_nums', 'res_names', 'atom_names', 's2', 's2_err',
's2f', 's2f_err', 's2s', 's2s_err', 'te', 'te_err', 'tf', 'tf_err', 'ts',
'ts_err', 'rex', 'rex_err']
# The Rex frequency in MHz.
if rex:
@@ -125,6 +124,9 @@
# Number of elements.
N = len(res_nums)
+
+ # Object names.
+ names = ['res_nums', 'res_names', 'atom_names', 's2', 's2_err',
's2f', 's2f_err', 's2s', 's2s_err', 'te', 'te_err', 'tf', 'tf_err', 'ts',
'ts_err', 'rex', 'rex_err', 'chi2']
# Loop over the objects.
for name in names:
@@ -267,7 +269,8 @@
['Sf2Val', 's2f'],
['Sf2ValErr', 's2f_err'],
['Ss2Val', 's2s'],
- ['Ss2ValErr', 's2s_err']
+ ['Ss2ValErr', 's2s_err'],
+ ['ChiSquaredVal', 'chi2']
]
# Get the TabTable.
Modified: branches/bmrb/bmrblib/thermodynamics/order_parameters_v3_1.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/bmrblib/thermodynamics/order_parameters_v3_1.py?rev=8969&r1=8968&r2=8969&view=diff
==============================================================================
--- branches/bmrb/bmrblib/thermodynamics/order_parameters_v3_1.py (original)
+++ branches/bmrb/bmrblib/thermodynamics/order_parameters_v3_1.py Wed Mar 11
17:54:22 2009
@@ -103,3 +103,4 @@
self.tag_names['Sf2ValErr'] = 'S2f_val_fit_err'
self.tag_names['Ss2Val'] = 'S2s_val'
self.tag_names['Ss2ValErr'] = 'S2s_val_fit_err'
+ self.tag_names['ChiSquaredVal'] = 'Chi_squared_val'
r8969 - in /branches/bmrb/bmrblib/thermodynamics: order_parameters.py order_parameters_v3_1.py